element(s): ['O', 'Si'] AFLOW prototype label: A2B_hP18_194_gh_h Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.216', '0.57073568', '0.76263657', '0.55845469'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.23736343 0.47472686 0.25 ] [0.44154531 0.88309062 0.25 ]] spacegroup = 194 cell = [[9.216, 0, 0], [-4.608, 7.9812901212774, 0], [0, 0, 5.2599]] ========================================= Step Time Energy fmax BFGS: 0 14:30:35 -112.765323 42.3195 BFGS: 1 14:30:35 -117.384630 4.6260 BFGS: 2 14:30:35 -117.669151 4.4800 BFGS: 3 14:30:35 -118.168623 1.1007 BFGS: 4 14:30:35 -118.195564 0.4180 BFGS: 5 14:30:35 -118.223731 0.4626 BFGS: 6 14:30:35 -118.233370 0.6213 BFGS: 7 14:30:35 -118.257842 1.4112 BFGS: 8 14:30:35 -118.291354 1.8022 BFGS: 9 14:30:35 -118.322807 1.6799 BFGS: 10 14:30:35 -118.349005 0.9729 BFGS: 11 14:30:35 -118.361001 0.4882 BFGS: 12 14:30:35 -118.359949 0.0819 BFGS: 13 14:30:35 -118.360258 0.0553 BFGS: 14 14:30:36 -118.361213 0.1962 BFGS: 15 14:30:36 -118.362240 0.3944 BFGS: 16 14:30:36 -118.364105 0.6427 BFGS: 17 14:30:36 -118.365843 0.6592 BFGS: 18 14:30:36 -118.366597 0.3536 BFGS: 19 14:30:36 -118.366576 0.0778 BFGS: 20 14:30:36 -118.366573 0.0043 BFGS: 21 14:30:36 -118.366593 0.0008 BFGS: 22 14:30:37 -118.366602 0.0003 BFGS: 23 14:30:37 -118.366604 0.0000 BFGS: 24 14:30:37 -118.366604 0.0000 BFGS: 25 14:30:37 -118.366604 0.0000 BFGS: 26 14:30:37 -118.366604 0.0000 BFGS: 27 14:30:37 -118.366604 0.0000 Minimization converged after 27 steps. Maximum force component: 1.4382614612538588e-09 eV/Angstrom Maximum stress component: 1.639124590141208e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.00000000e-01 0.00000000e+00 7.99030449e-54] [1.00000000e+00 5.00000000e-01 9.58836538e-53] [5.00000000e-01 5.00000000e-01 6.39224359e-53] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [1.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.41589743e-01 4.83179486e-01 2.50000000e-01] [5.16820514e-01 7.58410257e-01 2.50000000e-01] [2.41589743e-01 7.58410257e-01 2.50000000e-01] [7.58410257e-01 5.16820514e-01 7.50000000e-01] [4.83179486e-01 2.41589743e-01 7.50000000e-01] [7.58410257e-01 2.41589743e-01 7.50000000e-01] [4.43711566e-01 8.87423133e-01 2.50000000e-01] [1.12576867e-01 5.56288434e-01 2.50000000e-01] [4.43711566e-01 5.56288434e-01 2.50000000e-01] [5.56288434e-01 1.12576867e-01 7.50000000e-01] [8.87423133e-01 4.43711566e-01 7.50000000e-01] [5.56288434e-01 4.43711566e-01 7.50000000e-01]] cellpar = Cell([[9.078601627476955, 2.488754424042825e-17, 2.066870681535654e-37], [-4.539300813738477, 7.862299640233787, 2.8140494719834688e-36], [2.2951016490805018e-36, 7.30890438300719e-36, 5.226577869438223]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.89275676e-26 1.96917802e-10 6.87173825e-31] [-1.70535819e-10 -9.84589010e-11 -8.58967281e-31] [ 1.70535819e-10 -9.84589010e-11 -5.15380369e-31] [-2.42602956e-26 -1.96917802e-10 3.86535276e-31] [ 1.70535819e-10 9.84589010e-11 -1.71793456e-31] [-1.70535819e-10 9.84589010e-11 1.71793456e-31] [-1.70603999e-26 1.43826146e-09 -1.92408671e-27] [-1.24557096e-09 -7.19130731e-10 1.36335287e-27] [ 1.24557096e-09 -7.19130731e-10 -2.38484224e-46] [ 1.70603999e-26 -1.43826146e-09 1.93508149e-27] [ 1.24557096e-09 7.19130731e-10 -1.34136331e-27] [-1.24557096e-09 7.19130731e-10 2.38484224e-46]] stress = [-7.54645162e-12 -7.54645162e-12 1.63912459e-11 -1.63814420e-29 -5.67469796e-30 1.33713438e-28] energy per atom = -6.479909355285874 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0